Gaussian 09 GINC-KIMIK2031 CBGUSER 000229499 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:11,10,9,7,5,8,6,4,3,2,1/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s5s6;s2s4;s4;s6;s9;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13420.inp" -scrdir="/scratch/" chk=000229499.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 3 3 6 8 5 8 9 12 7 13 14 7 10 15 16 17 18 19 11 20 21 22 23 24 25 26 27 1.2074 1.3264 1.5056 1.4947 1.5422 1.5454 1.5411 1.1192 1.5325 1.1077 1.1068 1.5443 1.5268 1.1246 1.1057 1.1087 1.1155 1.1104 1.5258 1.1082 1.1092 1.0986 1.0989 1.0952 1.096 1.0958 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 6 1 5 5 5 8 8 9 4 4 4 7 7 13 2 2 2 7 7 10 5 5 5 6 6 16 2 2 2 4 4 18 4 4 4 11 11 20 6 6 6 22 22 23 9 9 9 25 25 26 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 8 8 2 8 9 12 9 12 12 7 13 14 13 14 14 7 10 15 10 15 15 6 16 17 16 17 17 4 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.6234 124.4954 114.4193 118.4775 109.9362 112.4177 108.1095 110.7637 107.2489 108.1767 112.4724 109.5113 109.398 109.5106 109.9146 105.8157 108.4059 112.506 106.0227 111.3185 109.399 109.0221 111.4287 110.1973 109.8085 109.5193 109.8493 105.8875 111.4629 108.9194 108.6881 110.6318 110.3879 106.6051 112.5216 109.8933 109.5417 110.0459 109.4616 105.1103 112.269 111.6319 111.0939 106.2015 107.7084 107.6673 111.803 111.7951 110.9135 107.5517 107.2849 107.252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 8 3 3 3 8 8 8 3 3 3 6 6 6 8 8 8 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 10 10 10 15 15 15 2 2 2 7 7 7 15 15 15 4 4 4 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 3 3 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 1 7 10 15 7 10 15 4 18 19 4 18 19 7 13 14 7 13 14 7 13 14 2 18 19 2 18 19 2 18 19 11 20 21 11 20 21 11 20 21 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 175.3042 3.5467 -115.129 8.4179 127.4991 57.415 -179.0381 -59.9569 115.2309 -7.1129 -122.8882 -56.9821 -179.3259 64.8987 -52.6775 -174.6842 69.7646 71.2106 -50.7961 -166.3473 -169.4522 68.5411 -47.0101 52.2211 173.5737 -68.6709 -72.6242 48.7284 166.4838 169.5332 -69.1143 48.6411 71.9832 -51.0187 -166.0178 -164.5896 72.4085 -42.5906 -47.3147 -170.3167 74.6842 55.5545 177.3463 -66.388 177.5616 -60.6466 55.6192 -66.5956 55.1962 171.4619 -55.4795 -177.6634 66.4394 -179.7372 58.0789 -57.8183 59.7085 -62.4755 -178.3727 -62.6202 56.5065 176.699 59.2892 178.4159 -61.3916 -179.9349 -60.8082 59.3842 -60.4785 60.1697 179.8221 62.4379 -176.9139 -57.2615 177.4771 -61.8747 57.7777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4689 LenP2D= 16486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.01D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00318 0.00411 0.00445 0.00491 0.00596 0.00987 0.02272 0.02324 0.02426 0.03421 0.03849 0.04036 0.04314 0.04479 0.04681 0.04778 0.04903 0.04953 0.05431 0.05475 0.05496 0.05576 0.05768 0.06006 0.06489 0.07620 0.08189 0.08262 0.08560 0.08679 0.09266 0.10267 0.12435 0.12891 0.15129 0.15633 0.15967 0.15979 0.16001 0.16002 0.16106 0.16133 0.18792 0.20401 0.22722 0.25191 0.26432 0.27420 0.27670 0.28370 0.28977 0.29688 0.30162 0.30526 0.31340 0.31768 0.32134 0.32536 0.32552 0.32695 0.32783 0.32960 0.33016 0.33055 0.33096 0.33799 0.33863 0.34081 0.34195 0.34216 0.34875 0.46658 0.59846 0.73857 RFO step: Lambda=-1.14112724D-07. 1 2 0.00069937 0.00000043 0.00000028 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.44066 2.61283 2.81145 2.79703 2.93743 2.93654 2.93442 2.09819 2.92435 2.08890 2.09817 2.93693 2.90424 2.10372 2.09116 2.09237 2.08727 2.09543 2.91723 2.09304 2.09364 2.08416 2.08260 2.08838 2.08882 2.09147 2.08844 2.06643 2.15896 2.05705 2.00671 1.89467 1.99379 1.88784 1.93591 1.86768 1.87928 1.95955 1.92900 1.89616 1.92067 1.90031 1.85479 1.89463 1.96767 1.85454 1.96282 1.87898 1.90009 1.95315 1.92270 1.93067 1.89104 1.89566 1.86812 1.93114 1.86287 1.89202 1.95628 1.92193 1.89753 1.99271 1.91826 1.88405 1.91468 1.90294 1.84508 1.94331 1.95161 1.89459 1.87761 1.89667 1.89895 1.95588 1.93985 1.93192 1.88011 1.87366 1.87916 3.11498 0.01574 -2.16115 0.02548 2.10545 0.94059 3.12723 -1.07599 2.10909 -0.02370 -2.06491 -0.99037 -3.12315 1.11882 -0.96403 -3.11582 1.13871 1.20618 -0.94561 -2.97426 -2.98477 1.14663 -0.88203 0.93868 3.01579 -1.15265 -1.26551 0.81160 2.92634 2.97243 -1.23364 0.88110 1.05807 -1.10181 -3.10619 -3.07708 1.04621 -0.95816 -1.03896 3.08434 1.07997 0.96423 3.06918 -1.15210 3.12068 -1.05755 1.00435 -1.13611 0.96884 3.03075 -0.88944 -3.01270 1.24699 -3.07892 1.08100 -0.94249 1.11122 -1.01204 -3.03553 -1.07566 1.02536 3.12040 1.07345 -3.10872 -1.01368 -3.12897 -1.02795 1.06709 -1.14903 0.95572 3.04311 1.01278 3.11753 -1.07827 3.02570 -1.15274 0.93465 -0.00002 0.00017 0.00004 0.00001 0.00004 -0.00008 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00005 0.00005 0.00003 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00003 0.00002 -0.00002 0.00006 -0.00004 0.00023 0.00005 -0.00011 0.00000 0.00011 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 -0.00001 0.00005 -0.00001 0.00003 0.00001 -0.00003 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00009 0.00002 -0.00001 0.00009 -0.00013 -0.00002 0.00006 -0.00002 0.00009 0.00004 -0.00001 -0.00005 -0.00003 0.00005 0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00004 0.00002 0.00007 0.00000 0.00005 0.00007 0.00008 0.00012 0.00014 0.00015 0.00002 0.00000 -0.00005 -0.00006 -0.00007 -0.00012 0.00011 0.00016 0.00009 0.00022 0.00027 0.00019 0.00011 0.00016 0.00009 -0.00005 -0.00006 0.00006 -0.00003 -0.00004 0.00008 -0.00004 -0.00005 0.00007 0.00082 0.00095 0.00088 0.00089 0.00103 0.00096 0.00091 0.00104 0.00097 -0.00006 -0.00011 -0.00008 -0.00010 -0.00016 -0.00013 -0.00005 -0.00011 -0.00008 -0.00008 -0.00003 -0.00001 -0.00005 0.00000 0.00001 -0.00011 -0.00006 -0.00004 -0.00011 -0.00009 -0.00010 -0.00013 -0.00011 -0.00012 -0.00010 -0.00008 -0.00009 0.00015 0.00009 0.00012 0.00002 -0.00004 -0.00002 0.00010 0.00004 0.00007 -0.00001 0.00030 0.00013 -0.00002 0.00010 -0.00032 0.00015 0.00002 0.00005 -0.00006 -0.00002 0.00008 0.00007 0.00002 0.00004 -0.00005 -0.00003 0.00002 0.00011 0.00001 -0.00008 -0.00002 -0.00005 0.00003 -0.00001 0.00005 -0.00002 0.00008 -0.00023 0.00018 -0.00018 -0.00013 -0.00008 -0.00003 0.00020 0.00002 0.00002 0.00014 -0.00003 0.00000 0.00001 -0.00025 0.00012 0.00005 0.00010 0.00001 0.00005 -0.00017 -0.00005 0.00013 -0.00014 0.00011 -0.00001 -0.00008 -0.00001 -0.00020 -0.00027 -0.00004 0.00013 0.00013 0.00024 -0.00012 0.00007 0.00004 0.00004 -0.00006 0.00004 -0.00007 -0.00003 -0.00013 0.00016 -0.00002 0.00010 -0.00010 -0.00003 0.00015 -0.00002 0.00000 -0.00001 0.00042 -0.00056 -0.00129 -0.00112 -0.00112 -0.00037 -0.00020 -0.00020 0.00058 0.00071 0.00059 -0.00040 -0.00026 -0.00039 -0.00026 -0.00035 -0.00048 -0.00015 -0.00025 -0.00037 -0.00020 -0.00030 -0.00042 0.00056 0.00017 0.00065 0.00061 0.00022 0.00070 0.00046 0.00008 0.00056 0.00026 0.00023 0.00013 0.00019 0.00016 0.00005 0.00034 0.00031 0.00021 -0.00051 -0.00054 -0.00057 -0.00044 -0.00047 -0.00050 -0.00043 -0.00046 -0.00050 0.00090 0.00100 0.00106 0.00070 0.00081 0.00087 0.00084 0.00095 0.00101 -0.00007 0.00007 0.00008 0.00010 0.00024 0.00026 -0.00011 0.00003 0.00004 -0.00128 -0.00140 -0.00132 -0.00124 -0.00136 -0.00128 -0.00121 -0.00132 -0.00125 -0.00006 0.00032 0.00017 0.00003 0.00013 -0.00038 0.00015 0.00001 0.00007 -0.00007 0.00001 0.00007 0.00005 0.00001 0.00004 -0.00002 -0.00005 0.00001 0.00012 0.00002 -0.00008 0.00000 -0.00005 0.00006 0.00003 0.00008 0.00000 0.00006 -0.00017 0.00014 0.00005 -0.00008 -0.00018 -0.00003 0.00031 0.00000 -0.00001 0.00015 -0.00005 0.00001 -0.00002 -0.00028 0.00018 0.00001 0.00007 0.00000 0.00010 -0.00018 -0.00002 0.00014 -0.00017 0.00017 -0.00005 -0.00010 0.00000 -0.00020 -0.00029 -0.00012 0.00015 0.00012 0.00033 -0.00026 0.00006 0.00010 0.00003 0.00002 0.00007 -0.00008 -0.00008 -0.00017 0.00021 -0.00001 0.00013 -0.00013 -0.00004 0.00017 -0.00005 0.00004 0.00001 0.00049 -0.00057 -0.00124 -0.00104 -0.00104 -0.00025 -0.00006 -0.00005 0.00060 0.00072 0.00054 -0.00045 -0.00033 -0.00051 -0.00015 -0.00019 -0.00039 0.00006 0.00002 -0.00018 -0.00009 -0.00013 -0.00033 0.00050 0.00010 0.00071 0.00058 0.00018 0.00079 0.00042 0.00002 0.00063 0.00108 0.00119 0.00101 0.00108 0.00119 0.00101 0.00124 0.00135 0.00118 -0.00056 -0.00065 -0.00065 -0.00054 -0.00062 -0.00063 -0.00049 -0.00057 -0.00057 0.00082 0.00098 0.00105 0.00065 0.00081 0.00088 0.00073 0.00089 0.00097 -0.00018 -0.00002 -0.00002 -0.00003 0.00013 0.00013 -0.00020 -0.00005 -0.00004 -0.00113 -0.00131 -0.00121 -0.00122 -0.00140 -0.00130 -0.00110 -0.00128 -0.00118 2.44060 2.61316 2.81163 2.79705 2.93756 2.93616 2.93458 2.09821 2.92442 2.08883 2.09817 2.93700 2.90429 2.10373 2.09120 2.09234 2.08721 2.09544 2.91735 2.09306 2.09356 2.08416 2.08254 2.08845 2.08885 2.09155 2.08844 2.06649 2.15880 2.05719 2.00676 1.89459 1.99361 1.88781 1.93622 1.86768 1.87927 1.95970 1.92894 1.89617 1.92065 1.90003 1.85497 1.89464 1.96774 1.85454 1.96292 1.87881 1.90007 1.95329 1.92253 1.93084 1.89099 1.89556 1.86812 1.93093 1.86258 1.89190 1.95643 1.92205 1.89786 1.99245 1.91831 1.88415 1.91471 1.90296 1.84516 1.94323 1.95153 1.89443 1.87782 1.89666 1.89908 1.95575 1.93982 1.93209 1.88006 1.87370 1.87917 3.11547 0.01517 -2.16239 0.02444 2.10441 0.94034 3.12717 -1.07604 2.10968 -0.02298 -2.06437 -0.99082 -3.12349 1.11831 -0.96418 -3.11601 1.13832 1.20624 -0.94559 -2.97444 -2.98486 1.14649 -0.88236 0.93918 3.01590 -1.15194 -1.26493 0.81178 2.92713 2.97286 -1.23362 0.88173 1.05915 -1.10063 -3.10518 -3.07601 1.04740 -0.95715 -1.03771 3.08569 1.08115 0.96367 3.06853 -1.15275 3.12015 -1.05818 1.00373 -1.13659 0.96827 3.03017 -0.88862 -3.01172 1.24805 -3.07828 1.08181 -0.94161 1.11195 -1.01115 -3.03456 -1.07584 1.02534 3.12038 1.07342 -3.10859 -1.01355 -3.12918 -1.02800 1.06705 -1.15016 0.95441 3.04190 1.01156 3.11613 -1.07957 3.02459 -1.15402 0.93347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000019 0.003003 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040824e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 3 3 6 8 5 8 9 12 7 13 14 7 10 15 16 17 18 19 11 20 21 22 23 24 25 26 27 1.2915 1.3827 1.4878 1.4801 1.5544 1.5539 1.5528 1.1103 1.5475 1.1054 1.1103 1.5542 1.5369 1.1132 1.1066 1.1072 1.1045 1.1089 1.5437 1.1076 1.1079 1.1029 1.1021 1.1051 1.1054 1.1068 1.1052 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 6 1 5 5 5 8 8 9 4 4 4 7 7 13 2 2 2 7 7 10 5 5 5 6 6 16 2 2 2 4 4 18 4 4 4 11 11 20 6 6 6 22 22 23 9 9 9 25 25 26 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 8 8 2 8 9 12 9 12 12 7 13 14 13 14 14 7 10 15 10 15 15 6 16 17 16 17 17 4 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 118.3978 123.6994 117.8603 114.9759 108.5564 114.236 108.1653 110.9196 107.01 107.6746 112.2738 110.5233 108.6418 110.0462 108.8798 106.2714 108.5541 112.7394 106.2573 112.4612 107.6579 108.8671 111.9072 110.1624 110.6193 108.3487 108.6132 107.0355 110.6459 106.7343 108.4049 112.0864 110.1182 108.7204 114.1738 109.9081 107.9482 109.7034 109.0302 105.7155 111.3437 111.819 108.5522 107.5792 108.6711 108.8016 112.0638 111.1453 110.691 107.7224 107.3526 107.6677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 8 3 3 3 8 8 8 3 3 3 6 6 6 8 8 8 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 10 10 10 15 15 15 2 2 2 7 7 7 15 15 15 4 4 4 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 3 3 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 1 7 10 15 7 10 15 4 18 19 4 18 19 7 13 14 7 13 14 7 13 14 2 18 19 2 18 19 2 18 19 11 20 21 11 20 21 11 20 21 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 178.4755 0.9018 -123.8249 1.4601 120.6334 53.892 179.1769 -61.6498 120.8417 -1.3577 -118.3107 -56.7441 -178.9436 64.1035 -55.2351 -178.5235 65.2432 69.109 -54.1794 -170.4127 -171.0148 65.6968 -50.5365 53.7824 172.7921 -66.0421 -72.5084 46.5013 167.6671 170.3079 -70.6824 50.4834 60.6231 -63.1293 -177.9716 -176.3039 59.9437 -54.8985 -59.5278 176.7198 61.8775 55.2464 175.8511 -66.0104 178.802 -60.5934 57.5452 -65.0942 55.5105 173.649 -50.9612 -172.6149 71.4474 -176.4093 61.9369 -54.0008 63.6683 -57.9855 -173.9232 -61.6308 58.7489 178.7856 61.504 -178.1163 -58.0796 -179.2769 -58.8972 61.1395 -65.8348 54.7585 174.3573 58.0278 178.6211 -61.7801 173.3596 -66.0471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,10,9,7,5,8,6,4,3,2,1/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s5s6;s2s4;s4;s6;s9;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.178186 0.000000 1.207382 1.326448 0.000000 3.837627 2.512519 3.536655 0.000000 4.754696 2.901811 4.085122 1.542170 0.000000 3.559477 1.505607 2.461898 2.999257 2.542212 0.000000 4.414954 2.473892 3.463200 2.556090 1.532502 1.544334 0.000000 2.754870 1.494730 2.497885 1.545365 2.528175 2.522265 2.944424 0.000000 3.755369 3.126739 3.683881 1.541052 2.562374 3.791618 3.179624 2.539988 0.000000 3.991114 2.521493 2.785025 4.417047 3.897202 1.526826 2.535869 3.874815 4.925497 0.000000 5.243682 4.585888 5.189696 2.550362 3.184294 5.022396 4.052453 3.892086 1.525840 6.150415 0.000000 4.619945 3.446506 4.476514 1.119208 2.168851 3.949281 3.496963 2.160209 2.168764 5.428771 2.684938 0.000000 5.599178 3.899297 4.983147 2.178596 1.107669 3.498604 2.170106 3.488556 2.736480 4.699844 2.797798 2.552782 0.000000 5.346719 3.352372 4.651575 2.176466 1.106771 2.842576 2.174620 2.844056 3.499555 4.239297 4.057259 2.409137 1.766385 0.000000 4.198843 2.113397 3.190966 3.340163 2.788030 1.124650 2.191704 2.733484 4.464459 2.171494 5.635059 4.064050 3.807570 2.630466 0.000000 5.425674 3.436587 4.391521 3.511504 2.177421 2.179126 1.105691 3.949114 4.168205 2.763486 4.827411 4.322520 2.514403 2.485306 2.534052 0.000000 4.291717 2.771088 3.417156 2.857692 2.174669 2.185583 1.108652 3.370802 2.900822 2.767745 3.710310 3.889116 2.477507 3.088621 3.112570 1.767145 0.000000 2.346502 2.135341 2.611304 2.201636 3.503127 3.468502 3.944505 1.115460 2.712113 4.656152 4.066578 2.567263 4.345247 3.873223 3.737492 4.994815 4.183134 0.000000 3.520138 2.128576 3.212383 2.194710 2.851211 2.806757 3.388591 1.110402 3.495620 4.197177 4.691302 2.425202 3.867049 2.721490 2.548361 4.216485 4.078628 1.784704 0.000000 3.504500 2.910444 3.255594 2.182911 2.744176 3.421193 2.795578 2.888736 1.108179 4.282294 2.171506 3.088960 2.937989 3.805978 4.308765 3.764530 2.187884 3.168877 3.925701 0.000000 3.308427 3.324612 3.597862 2.179154 3.502598 4.345557 4.054570 2.647243 1.109208 5.420906 2.164788 2.597938 3.802077 4.333385 5.002437 5.108189 3.771969 2.342231 3.637439 1.760471 0.000000 3.860899 2.831144 2.733311 4.635100 4.231015 2.193046 2.807564 4.232010 4.791842 1.098610 5.976334 5.725146 4.893532 4.806083 3.108178 3.123137 2.584302 4.881016 4.789918 3.956120 5.248987 0.000000 3.879618 2.775143 2.749147 5.036254 4.719471 2.185401 3.502645 4.180033 5.596041 1.098949 6.935778 5.999366 5.621495 4.957230 2.529359 3.785450 3.777395 4.819176 4.382713 5.010472 5.924874 1.757371 0.000000 5.081246 3.471793 3.874071 5.052561 4.224113 2.175862 2.805104 4.688971 5.643692 1.095227 6.723287 6.013686 4.908285 4.429865 2.510163 2.579960 3.137061 5.575577 4.886995 5.002339 6.270190 1.771565 1.771375 0.000000 5.873921 4.872162 5.610191 2.828550 2.893592 4.977127 3.746361 4.309372 2.184377 6.063216 1.095954 3.009299 2.170174 3.741205 5.554515 4.310435 3.429514 4.725442 5.011125 2.547092 3.091409 5.920853 6.960898 6.469785 0.000000 5.750724 5.126126 5.809247 2.825973 3.625714 5.651535 4.762948 4.147043 2.184177 6.913064 1.095820 2.504336 3.255019 4.281529 6.107654 5.527385 4.607179 4.208714 4.785054 3.095546 2.534997 6.850820 7.642386 7.493499 1.768129 0.000000 5.559567 5.238212 5.618482 3.504312 4.152197 5.747149 4.799046 4.694373 2.173802 6.717636 1.096645 3.713434 3.736462 5.092982 6.479113 5.566172 4.242919 4.721272 5.592382 2.501316 2.496071 6.378072 7.496430 7.324203 1.765773 1.765291 0.000000 1.4497849 0.8847379 0.6623797 -9.91157 -9.90475 -9.90090 -9.89207 -9.88723 -9.88204 -1.08039 -0.88466 -0.75877 -0.72701 -0.68184 -0.66386 -0.62022 -0.57144 -0.56471 -0.52021 -0.48212 -0.44532 -0.44235 -0.42881 -0.41525 -0.40460 -0.39699 -0.38070 -0.36966 -0.36555 -0.34622 -0.34200 -0.32769 -0.32374 -0.31374 -0.30333 -0.30025 -0.29166 -0.28042 -0.27755 -0.21614 -0.15589 -0.05364 0.07143 0.07927 0.08207 0.08638 0.10364 0.11224 0.11576 0.11955 0.13127 0.13272 0.14252 0.15092 0.15346 0.15993 0.17078 0.17990 0.18418 0.18846 0.19690 0.20479 0.21282 0.21425 0.22341 0.23873 0.24194 0.24739 0.26210 0.27844 0.28813 0.29382 0.29897 0.31149 0.32475 0.32816 0.33839 0.35348 0.36554 0.37758 0.39251 0.41747 0.43354 0.43642 0.45263 0.47134 0.48626 0.49889 0.50301 0.51242 0.52990 0.54141 0.59302 0.61048 0.61492 0.67732 0.69216 0.72706 0.73635 0.80820 0.81350 0.85206 0.86322 0.89521 0.92254 0.94456 0.96777 0.99629 1.00811 1.02418 1.04827 1.07580 1.08170 1.09663 1.10252 1.11901 1.12667 1.14268 1.16489 1.16810 1.19507 1.23232 1.25707 1.30270 1.37722 1.41341 1.46847 1.51342 1.72224 22.44255 22.52858 22.60185 22.60498 22.64017 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85904 0.97743 0.89870 1.19906 0.96698 1.20348 0.41689 0.18453 0.42253 1.15939 0.83080 0.84790 0.67346 1.03320 0.96363 1.03063 0.24544 0.09255 0.20437 1.16014 0.82991 0.93930 0.80465 0.94265 0.94872 0.91298 0.21669 -0.00167 0.20942 1.17434 0.81415 0.72479 0.56192 0.86258 0.86434 0.88740 -0.00163 0.01283 0.07705 1.17427 0.81419 0.72092 0.64337 0.89969 0.86866 0.90051 0.19289 0.07997 0.17596 1.17440 0.81414 0.73709 0.53111 0.90726 0.73646 0.93161 0.01511 -0.00191 0.12555 1.17427 0.81422 0.72443 0.61577 0.85325 0.91141 0.90432 0.04659 0.20749 0.16500 1.17429 0.81418 0.72596 0.67971 0.82460 0.94401 0.87169 0.07812 0.21353 0.19963 1.17427 0.81425 0.72371 0.61938 0.87258 0.91501 0.88014 0.07357 0.19363 0.12355 1.17419 0.81430 0.72535 0.69935 0.90042 0.91898 0.91192 0.18158 0.21400 0.19763 1.17422 0.81434 0.72562 0.67828 0.87503 0.92261 0.92486 0.13399 0.23005 0.24014 0.51206 0.29016 0.51478 0.26554 0.51503 0.27824 0.51016 0.28007 0.51338 0.27767 0.51197 0.27121 0.50192 0.24138 0.51182 0.25714 0.51508 0.27424 0.51317 0.27061 0.51002 0.25532 0.51032 0.25048 0.51296 0.27953 0.51656 0.26761 0.51481 0.26918 0.51406 0.25972 -2.5863 3.3857 -2.1040 4.7517 -71.6392 -71.6269 -67.3415 7.0194 -3.3839 3.3426 -1.4367 -1.4244 2.8610 7.0194 -3.3839 3.3426 26.8485 8.0059 -16.5848 -0.0482 6.4831 -11.7217 7.4706 -2.2167 -11.9271 5.3917 -1446.4550 -808.6411 -308.2865 -55.5557 -29.5423 -41.7050 39.4287 -22.8637 24.0895 -383.7369 -295.1737 -190.2208 19.7583 -18.6058 -16.8735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,10,9,7,5,8,6,4,3,2,1/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s5s6;s2s4;s4;s6;s9;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255621 0.000000 1.291542 1.382652 0.000000 3.887141 2.495488 3.600816 0.000000 4.840103 2.878454 4.159070 1.554420 0.000000 3.618415 1.487756 2.466124 3.027070 2.569989 0.000000 4.549473 2.469881 3.551639 2.575750 1.547502 1.554158 0.000000 2.749946 1.480122 2.524563 1.553948 2.523565 2.542106 2.959888 0.000000 3.850034 3.119768 3.769086 1.552830 2.609438 3.800815 3.213889 2.559142 0.000000 4.038376 2.518527 2.746967 4.435093 3.942110 1.536858 2.569522 3.888804 4.902326 0.000000 5.359953 4.542326 5.241785 2.599553 3.162879 4.937404 3.936319 3.959434 1.543731 5.994473 0.000000 4.619077 3.421688 4.516752 1.110315 2.173741 3.983136 3.511971 2.158016 2.165874 5.455118 2.820016 0.000000 5.735664 3.895571 5.097929 2.200664 1.105397 3.526034 2.188465 3.496785 2.830925 4.749746 2.796261 2.553656 0.000000 5.338766 3.272842 4.647169 2.179987 1.110301 2.844353 2.177036 2.785226 3.540547 4.275929 4.101390 2.428190 1.772690 0.000000 4.215569 2.092859 3.159581 3.401534 2.816484 1.113242 2.168949 2.780629 4.502808 2.169738 5.611540 4.148042 3.818592 2.636387 0.000000 5.550461 3.416980 4.461530 3.531233 2.190849 2.173191 1.106594 3.946157 4.220160 2.813415 4.719911 4.338813 2.534599 2.486503 2.462849 0.000000 4.498866 2.795994 3.556721 2.883505 2.197164 2.177123 1.107233 3.408624 2.944473 2.754991 3.541047 3.904260 2.522431 3.101046 3.079153 1.780008 0.000000 2.240017 2.086197 2.567102 2.219346 3.504653 3.442103 3.942338 1.104535 2.734368 4.603404 4.197957 2.592029 4.373726 3.825174 3.747803 4.978242 4.205845 0.000000 3.479943 2.111091 3.213173 2.197651 2.813284 2.829532 3.377542 1.108856 3.512522 4.231195 4.772768 2.431638 3.825537 2.617276 2.609991 4.173720 4.088914 1.798817 0.000000 3.443359 2.799561 3.195233 2.193019 2.890362 3.396896 2.918555 2.802070 1.107591 4.214393 2.182383 3.089196 3.202377 3.914799 4.302529 3.937383 2.359193 3.010970 3.855871 0.000000 3.564179 3.465402 3.860793 2.167726 3.538169 4.471542 4.165759 2.730636 1.107907 5.543256 2.173917 2.481491 3.845260 4.334522 5.132411 5.219509 3.925492 2.445468 3.689388 1.766060 0.000000 3.918096 2.813432 2.704663 4.609324 4.260373 2.193655 2.849828 4.208996 4.715928 1.102892 5.743214 5.699445 4.942910 4.831401 3.100171 3.216760 2.583785 4.782960 4.789300 3.839579 5.333126 0.000000 3.909668 2.798406 2.689796 5.067836 4.762432 2.198977 3.535501 4.208453 5.592524 1.102063 6.823862 6.037401 5.668882 4.973905 2.522446 3.811785 3.786543 4.779320 4.431328 4.925779 6.079841 1.779074 0.000000 5.134725 3.453105 3.843618 5.049268 4.234416 2.159629 2.780434 4.692343 5.596916 1.105124 6.513936 6.026389 4.910263 4.454703 2.489488 2.569416 3.049492 5.523580 4.912753 4.947625 6.359867 1.793893 1.794685 0.000000 5.895128 4.743581 5.543334 2.932801 2.915779 4.799347 3.539808 4.365169 2.210626 5.768946 1.105354 3.281233 2.267739 3.881952 5.470095 4.120731 3.092579 4.830014 5.107417 2.538785 3.108232 5.525568 6.710408 6.116410 0.000000 5.965783 5.126020 5.940423 2.834679 3.468951 5.562216 4.568324 4.258791 2.200155 6.771396 1.106760 2.604648 3.014828 4.195471 6.074910 5.298885 4.382034 4.457532 4.900492 3.109767 2.567899 6.643086 7.568800 7.269995 1.786484 0.000000 5.674941 5.215732 5.684709 3.549131 4.193567 5.704023 4.769054 4.746288 2.193186 6.602117 1.105153 3.796874 3.833221 5.174914 6.483963 5.561047 4.180498 4.808026 5.654545 2.542017 2.479594 6.187341 7.412111 7.166917 1.780968 1.785698 0.000000 1.4015168 0.8776847 0.6609319 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4688 LenP2D= 16481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.14D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.151565194348 -498.239830268283 -0.088265073935 -498.250573229787 -0.010742961504 -497.950971088738 0.299602141049 -498.424579890035 -0.473608801297 -498.442718391726 -0.018138501691 -498.445403023034 -0.002684631308 -498.445523454465 -0.000120431431 -498.445530255933 -0.000006801468 -498.445405753873 0.000124502060 -498.445405890481 -0.000000136608 -498.445405873262 0.000000017220 -498.445405918880 -0.000000045618 -498.445405948393 -0.000000029513 -498.445405948785 -0.000000000392 -498.445405948819 -0.000000000034 -498.445405948821 -0.000000000003 -498.445405949 17 4.964364335725e+02 -2.512326896587e+03 8.416806093318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01751982e+00 1.33202596e+00 -8.27794984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015051677 -0.111959694 0.002179752 -0.034351122 0.025332125 -0.036399223 0.042944845 0.094560148 0.028516051 -0.000641822 -0.004862254 -0.004853375 -0.009217461 0.004207173 -0.002807733 0.005648101 -0.003446741 0.000648061 -0.001669654 0.002786033 0.000663902 0.002675274 -0.009547292 -0.006562720 0.004051524 -0.004880941 0.002726121 0.008835286 -0.005229462 0.003362217 -0.003274129 -0.000242372 0.004983548 0.003654921 0.000439571 0.004004260 0.000402044 0.000252122 -0.000997521 0.001620556 0.000566777 -0.001431137 -0.003239215 -0.001992206 0.007207630 0.001508030 0.000578609 -0.001507667 0.003289593 -0.000601040 -0.000611038 0.002408797 0.007109769 0.002713189 0.000963326 0.002317658 0.001626680 -0.000502876 -0.000181971 -0.000037346 -0.000462618 0.000820355 -0.001211274 -0.002492336 -0.001686443 0.002363266 0.002586306 -0.001433575 -0.001400988 -0.002799069 0.006198767 -0.003064546 -0.002116181 0.005898418 0.000323986 -0.002622380 -0.003116873 -0.005549361 -0.002148065 -0.001886663 0.005115267 0.111959694 0.018745441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.459210209080 -498.459219213999 -0.000009004919 -498.459218707706 0.000000506292 -498.459219302501 -0.000000594794 -498.459219408104 -0.000000105603 -498.459219410840 -0.000000002735 -498.459219411060 -0.000000000221 -498.459219411134 -0.000000000074 -498.459219411138 -0.000000000004 -498.459219411 9 4.959863260793e+02 -2.501214987207e+03 8.364621834299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759078 -14.094156 -14.056067 -9.953853 -9.933568 -9.914448 -9.907351 -9.904200 -9.894950 -9.891801 -9.886772 -1.021597 -0.872392 -0.751173 -0.726025 -0.679885 -0.659035 -0.621622 -0.574765 -0.565500 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13271 0.85894 0.98487 0.93043 1.20060 0.91566 1.18629 0.44201 0.20769 0.44066 1.15942 0.83080 0.84722 0.69280 1.01898 0.96033 1.02777 0.23239 0.08991 0.22583 1.16047 0.82964 0.95681 0.86091 0.90263 0.90895 0.88090 0.22483 -0.00293 0.22492 1.17436 0.81415 0.72448 0.57340 0.85655 0.86039 0.88828 0.00725 0.02629 0.07762 1.17429 0.81421 0.72003 0.65559 0.90063 0.86401 0.89455 0.19823 0.08370 0.15803 1.17439 0.81415 0.73709 0.53065 0.90383 0.74339 0.93424 0.02626 0.00559 0.13365 1.17429 0.81423 0.72406 0.62246 0.84650 0.90751 0.90584 0.05056 0.19198 0.17340 1.17428 0.81418 0.72896 0.67017 0.82775 0.94877 0.86999 0.06830 0.20763 0.18528 1.17429 0.81427 0.72339 0.62266 0.87148 0.90909 0.87690 0.08114 0.18190 0.12142 1.17422 0.81431 0.72546 0.70306 0.90146 0.91418 0.90241 0.18417 0.20511 0.18643 1.17425 0.81437 0.72392 0.69074 0.87139 0.91521 0.91678 0.14516 0.22910 0.23008 0.51544 0.28334 0.51504 0.25667 0.51364 0.28831 0.51448 0.27021 0.51317 0.28219 0.51265 0.26970 0.50395 0.23305 0.51189 0.25387 0.51425 0.27128 0.51381 0.27641 0.50829 0.26140 0.50870 0.25149 0.50946 0.28965 0.51274 0.27218 0.51057 0.27889 0.51044 0.26666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.299859 -0.085477 0.052871 -0.002764 -0.463271 -0.003236 -0.410819 -0.495304 -0.376548 -0.710803 -0.710994 0.201225 0.228292 0.198051 0.215316 0.204647 0.217649 0.263007 0.234239 0.214470 0.209776 0.230319 0.239815 0.200886 0.215078 0.210534 0.222900 0.00000 -1.09433905e+00 1.40027231e+00 -8.02410885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7815 3.5591 -2.0395 4.9562 -72.3306 -72.2164 -66.9874 7.8711 -3.0868 2.9154 -1.8191 -1.7049 3.5241 7.8711 -3.0868 2.9154 22.5347 10.4267 -14.0544 -2.8887 8.7895 -10.9798 7.6061 -2.6865 -10.4447 5.0894 -1443.5783 -819.7202 -325.1659 -30.0129 -24.7983 -19.0076 29.9101 -19.1763 16.8171 -391.2148 -296.5458 -193.4655 16.0911 -17.7567 -11.8316 0 -498.4592194 4.142E-9 3.807E-5 -1.352482,-1.2675835,2.6200655,5.8519604,-2.2949481,2.1675266 C01 [X(C8H16N2O1)] -1.094339 1.4002723 -0.8024109 @ -0.000003586 0.000018254 -0.000001460 -0.000131246 0.000069647 -0.000092721 0.000096236 -0.000127469 0.000089256 0.000094886 -0.000071847 -0.000035390 -0.000042650 0.000034728 -0.000004165 0.000027724 0.000027385 0.000024764 -0.000010769 -0.000006894 -0.000008069 -0.000107994 -0.000029556 -0.000056109 0.000023795 -0.000029553 0.000033138 0.000065974 -0.000022630 0.000024868 -0.000020254 -0.000002742 0.000022970 -0.000004977 0.000006480 -0.000003106 0.000018209 -0.000011681 0.000006707 0.000024714 0.000007759 0.000008880 -0.000006196 0.000006014 0.000003780 -0.000001933 0.000010114 -0.000014418 0.000019904 0.000008545 -0.000003728 0.000012459 0.000020856 0.000029161 0.000011781 0.000024660 0.000005005 -0.000000113 0.000011642 0.000005453 -0.000008392 0.000026937 0.000009335 -0.000013897 0.000000875 -0.000004629 -0.000014608 -0.000006790 -0.000011101 -0.000010800 0.000012062 -0.000006457 0.000007766 0.000010705 0.000003366 -0.000013521 0.000006808 -0.000020628 -0.000012509 0.000005692 -0.000004705 140.09839999999997 AuxInfo=1/0/N:11,10,9,7,5,8,6,4,3,2,1/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s5s6;s2s4;s4;s6;s9;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000229499 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,10,9,7,5,8,6,4,3,2,1/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s5s6;s2s4;s4;s6;s9;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13950.inp" -scrdir="/scratch/" chk=000229499-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000065 0.024371 0.010728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.757888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.3072853129 142 328 142 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,10,9,7,5,8,6,4,3,2,1/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s5s6;s2s4;s4;s6;s9;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255620 0.000000 1.291541 1.382651 0.000000 3.887141 2.495488 3.600816 0.000000 4.840102 2.878454 4.159069 1.554420 0.000000 3.618415 1.487756 2.466124 3.027071 2.569989 0.000000 4.549472 2.469881 3.551638 2.575750 1.547502 1.554158 0.000000 2.749945 1.480122 2.524563 1.553949 2.523565 2.542106 2.959889 0.000000 3.850034 3.119767 3.769086 1.552829 2.609438 3.800815 3.213888 2.559141 0.000000 4.038375 2.518527 2.746967 4.435093 3.942110 1.536858 2.569522 3.888804 4.902326 0.000000 5.359953 4.542326 5.241785 2.599553 3.162878 4.937404 3.936319 3.959434 1.543731 5.994473 0.000000 4.619077 3.421687 4.516752 1.110315 2.173741 3.983136 3.511971 2.158016 2.165873 5.455118 2.820016 0.000000 5.735664 3.895571 5.097929 2.200664 1.105397 3.526034 2.188465 3.496785 2.830924 4.749747 2.796260 2.553656 0.000000 5.338765 3.272843 4.647169 2.179987 1.110302 2.844353 2.177037 2.785227 3.540547 4.275929 4.101391 2.428191 1.772691 0.000000 4.215569 2.092859 3.159582 3.401534 2.816483 1.113242 2.168949 2.780630 4.502807 2.169738 5.611539 4.148042 3.818592 2.636386 0.000000 5.550461 3.416980 4.461530 3.531233 2.190849 2.173191 1.106594 3.946158 4.220160 2.813416 4.719911 4.338813 2.534599 2.486503 2.462849 0.000000 4.498866 2.795994 3.556721 2.883505 2.197164 2.177123 1.107233 3.408624 2.944473 2.754991 3.541047 3.904259 2.522430 3.101046 3.079153 1.780008 0.000000 2.240017 2.086196 2.567102 2.219346 3.504652 3.442103 3.942338 1.104534 2.734367 4.603404 4.197956 2.592028 4.373726 3.825174 3.747804 4.978242 4.205844 0.000000 3.479942 2.111091 3.213173 2.197651 2.813284 2.829532 3.377542 1.108856 3.512521 4.231196 4.772767 2.431638 3.825537 2.617277 2.609992 4.173720 4.088913 1.798816 0.000000 3.443358 2.799561 3.195232 2.193020 2.890363 3.396896 2.918555 2.802070 1.107591 4.214393 2.182384 3.089197 3.202378 3.914800 4.302529 3.937384 2.359193 3.010970 3.855871 0.000000 3.564179 3.465402 3.860793 2.167727 3.538169 4.471542 4.165759 2.730636 1.107908 5.543256 2.173918 2.481491 3.845261 4.334523 5.132411 5.219510 3.925493 2.445468 3.689388 1.766060 0.000000 3.918096 2.813432 2.704663 4.609324 4.260373 2.193655 2.849827 4.208996 4.715928 1.102891 5.743214 5.699445 4.942910 4.831400 3.100170 3.216759 2.583785 4.782960 4.789299 3.839579 5.333126 0.000000 3.909668 2.798406 2.689796 5.067837 4.762432 2.198977 3.535501 4.208453 5.592524 1.102063 6.823863 6.037401 5.668882 4.973906 2.522447 3.811785 3.786544 4.779320 4.431328 4.925779 6.079841 1.779074 0.000000 5.134724 3.453105 3.843618 5.049268 4.234415 2.159629 2.780433 4.692343 5.596915 1.105124 6.513936 6.026388 4.910262 4.454702 2.489487 2.569415 3.049492 5.523579 4.912753 4.947624 6.359866 1.793892 1.794686 0.000000 5.895127 4.743581 5.543334 2.932801 2.915779 4.799347 3.539808 4.365168 2.210625 5.768946 1.105353 3.281233 2.267739 3.881953 5.470095 4.120731 3.092579 4.830013 5.107416 2.538785 3.108232 5.525568 6.710408 6.116409 0.000000 5.965783 5.126020 5.940422 2.834679 3.468951 5.562216 4.568324 4.258791 2.200154 6.771396 1.106760 2.604648 3.014829 4.195472 6.074910 5.298886 4.382034 4.457532 4.900491 3.109767 2.567899 6.643085 7.568800 7.269995 1.786483 0.000000 5.674941 5.215732 5.684710 3.549131 4.193567 5.704023 4.769054 4.746288 2.193186 6.602117 1.105153 3.796874 3.833221 5.174915 6.483963 5.561048 4.180498 4.808025 5.654544 2.542018 2.479594 6.187341 7.412112 7.166917 1.780968 1.785697 0.000000 C8H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,10,9,7,5,8,6,4,3,2,1/CRV:9.2,11.1/rA:27O1NN2CCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s2;s5s6;s2s4;s4;s6;s9;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4015170 0.8776847 0.6609320 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4688 LenP2D= 16481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.14D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.155254954584 -498.223369252263 -0.068114297679 -498.173105452720 0.050263799543 -497.941920378905 0.231185073815 -497.942101325846 -0.000180946941 -498.174718539192 -0.232617213347 -498.288903876379 -0.114185337187 -498.180414615742 0.108489260637 -498.264185978895 -0.083771363153 -498.445275682977 -0.181089704082 -498.452675158884 -0.007399475907 -498.459063115321 -0.006387956437 -498.459169887753 -0.000106772431 -498.459174937713 -0.000005049961 -498.459176039842 -0.000001102129 -498.459176076319 -0.000000036477 -498.459176082523 -0.000000006204 -498.459176082691 -0.000000000168 -498.459176082692 -0.000000000001 -498.459176083 19 4.959865386521e+02 -2.501215303555e+03 8.364623035071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016690. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.99D+02 9.67D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 2.19D+02 4.82D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 6.71D-01 9.49D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 1.47D-04 1.20D-03. 34 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 8.66D-09 2.31D-05. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 1.03D-12 1.45D-07. 1 vectors produced by pass 6 Test12= 5.07D-15 1.19D-09 XBig12= 2.58D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.14D-15 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.910 2.914 112.502 -5.334 -3.683 86.846 157.712 19.401 231.723 -17.528 -24.694 152.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113.200S Fri Jan 5 11:30:42 2018 -18.75907 -14.09415 -14.05606 -9.95385 -9.93357 -9.91444 -9.90735 -9.90419 -9.89495 -9.89180 -9.88678 -1.02160 -0.87239 -0.75117 -0.72602 -0.67989 -0.65903 -0.62162 -0.57476 -0.56550 -0.52031 -0.48421 -0.44517 -0.44176 -0.42205 -0.41493 -0.39906 -0.39544 -0.37269 -0.36542 -0.35791 -0.34515 -0.34359 -0.32935 -0.32050 -0.30864 -0.30488 -0.29982 -0.29339 -0.27995 -0.27812 -0.21336 -0.17132 -0.07666 0.06802 0.07686 0.08357 0.08513 0.10330 0.10792 0.11702 0.12008 0.12724 0.13344 0.13897 0.14719 0.15105 0.16274 0.16822 0.17508 0.17835 0.18228 0.19107 0.19922 0.20606 0.21383 0.21489 0.22203 0.22942 0.23901 0.26044 0.26831 0.27374 0.28656 0.28865 0.30085 0.31133 0.32134 0.33545 0.34357 0.36494 0.38076 0.39005 0.40770 0.42421 0.42817 0.45281 0.46635 0.47873 0.48514 0.49665 0.51094 0.53006 0.54160 0.57753 0.58565 0.62026 0.67477 0.69955 0.72539 0.74467 0.79411 0.83231 0.84775 0.85783 0.89189 0.92462 0.94008 0.96478 0.98939 1.01295 1.02695 1.05318 1.07091 1.08612 1.09000 1.09424 1.11990 1.12525 1.14139 1.15859 1.17911 1.19111 1.22782 1.23971 1.30094 1.36504 1.39608 1.44934 1.51081 1.67592 22.44499 22.52695 22.59916 22.60317 22.63338 22.66066 22.66408 22.67195 31.32220 31.47120 41.51896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.299859 -0.085580 0.052853 -0.002649 -0.463437 -0.003169 -0.410662 -0.495123 -0.376550 -0.710814 -0.711018 0.201199 0.228299 0.198074 0.215296 0.204632 0.217598 0.262953 0.234197 0.214441 0.209771 0.230322 0.239812 0.200887 0.215075 0.210545 0.222905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.299859 -0.085580 0.052853 0.198549 -0.037063 0.212127 0.011568 0.002027 0.047662 -0.039792 -0.062492 0.00000 -8.96680188e-01 -1.61672397e+00 6.19826124e-01 1.07910106e+02 2.91402502e+00 1.12502202e+02 -5.33398275e+00 -3.68297833e+00 8.68464208e+01 -16.3565 0.0006 0.0008 0.0009 13.0159 20.0867 50.2531 61.0305 93.3040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9040 60.6429 93.1984 197.0470 200.5466 228.4689 254.1109 258.0425 287.3497 309.1678 345.9900 367.1411 411.0589 444.4258 473.4542 497.5345 618.0368 659.0985 731.9080 772.1579 816.4294 823.7262 869.7389 915.8863 923.3838 959.7076 995.2282 1015.9193 1034.4238 1049.5738 1063.3231 1086.2575 1113.2099 1128.6386 1156.1302 1172.1899 1197.9440 1242.4057 1253.9588 1271.6402 1281.8544 1299.9330 1316.0833 1322.6997 1339.6527 1343.4024 1350.4440 1358.7247 1363.6972 1392.0756 1399.8154 1456.9379 1459.2429 1465.7269 1471.4309 1474.8318 1477.8080 1482.0527 1491.0888 2931.4454 2962.9690 2972.1289 2975.8324 2981.4616 2985.6296 2989.7305 2999.5970 3029.1032 3041.9496 3051.5321 3061.5391 3071.0299 3075.3517 3094.5026 3109.6866 4.3307 2.9656 2.1175 1.8656 2.5188 2.2530 1.7486 1.3452 2.7620 2.5394 5.3780 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